[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate

C17H21NO3 — CID 3624221

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C17H21NO3/c1-12(2)10-17(20)21-11-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3,(H,18,19)
InChIKeyXVTKAHMJXWQKJA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds4

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate (PubChem CID 3624221) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate
PubChem CID3624221
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C17H21NO3/c1-12(2)10-17(20)21-11-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3,(H,18,19)
InChIKeyXVTKAHMJXWQKJA-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate (CID 3624221) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate?
The InChIKey is XVTKAHMJXWQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)10-17(20)21-11-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 3624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).